2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide

C16H18ClN3O — CID 34735177

IUPAC2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1cccnc1Cl
InChIInChI=1S/C16H18ClN3O/c1-19(2)13-8-6-12(7-9-13)11-20(3)16(21)14-5-4-10-18-15(14)17/h4-10H,11H2,1-3H3
InChIKeyMFBUODMLQCIOTE-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide

2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide (PubChem CID 34735177) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide
PubChem CID34735177
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1cccnc1Cl
InChIInChI=1S/C16H18ClN3O/c1-19(2)13-8-6-12(7-9-13)11-20(3)16(21)14-5-4-10-18-15(14)17/h4-10H,11H2,1-3H3
InChIKeyMFBUODMLQCIOTE-UHFFFAOYSA-N
XLogP3.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60631218
2-chloro-N-[(2-chlorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60628317
N-(2-amino-2-oxoethyl)-2-chloro-N-methylpyridine-3-carboxamide
CID 43374214
2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-3-carboxamide
CID 79389751
2-chloro-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 4063614
N-benzyl-2-chloro-3-fluoro-N-methylpyridine-4-carboxamide
CID 110851104
N-benzyl-2-bromo-N-methylpyridine-3-carboxamide
CID 103751706
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-(2-phenoxyethoxy)benzamide
CID 35745385
2-chloro-N-methyl-N-pyridin-4-ylpyridine-3-carboxamide
CID 106934859
2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
CID 10236076
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide
CID 103752068
methyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]-2-methylpropanoate
CID 61051558

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide (CID 34735177) is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide is CN(Cc1ccc(N(C)C)cc1)C(=O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide?
The InChIKey is MFBUODMLQCIOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-19(2)13-8-6-12(7-9-13)11-20(3)16(21)14-5-4-10-18-15(14)17/h4-10H,11H2,1-3H3.
What are the key properties of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide?
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide has a molecular weight of 303.79 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 34735177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).